2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate

C19H25NO7 — CID 123206070

IUPAC2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(O)OC(COC(=O)C=C)COc1cccc(C)c1
InChIInChI=1S/C19H25NO7/c1-4-17(21)24-10-9-20-19(23)27-16(13-26-18(22)5-2)12-25-15-8-6-7-14(3)11-15/h4-8,11,16,19-20,23H,1-2,9-10,12-13H2,3H3
InChIKeyUZSPIKPQRYTSPJ-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.08
Rot. Bonds13

About 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate

2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate (PubChem CID 123206070) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
PubChem CID123206070
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(O)OC(COC(=O)C=C)COc1cccc(C)c1
InChIInChI=1S/C19H25NO7/c1-4-17(21)24-10-9-20-19(23)27-16(13-26-18(22)5-2)12-25-15-8-6-7-14(3)11-15/h4-8,11,16,19-20,23H,1-2,9-10,12-13H2,3H3
InChIKeyUZSPIKPQRYTSPJ-UHFFFAOYSA-N
XLogP1.08
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
2-[[3-(3-ethylphenoxy)-2-(1-hydroxyprop-2-enoxy)propoxy]carbonylamino]ethyl acetate
CID 138566953
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
2-amino-3-(3-methylphenoxy)propan-1-ol
CID 64802695
2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
CID 79392076
2-(3-hydroxyphenoxy)ethyl prop-2-enoate
CID 57126182
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate (CID 123206070) is 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNC(O)OC(COC(=O)C=C)COc1cccc(C)c1.
What is the InChIKey of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?
The InChIKey is UZSPIKPQRYTSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-4-17(21)24-10-9-20-19(23)27-16(13-26-18(22)5-2)12-25-15-8-6-7-14(3)11-15/h4-8,11,16,19-20,23H,1-2,9-10,12-13H2,3H3.
What are the key properties of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?
2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 1.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 123206070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).